tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C35H51N9O9 — CID 118303851

About tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 118303851) has the molecular formula C35H51N9O9 and a molecular weight of 741.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 118303851
• Molecular Formula: C35H51N9O9
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.38
• IUPAC Name: tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: COc1ccc(CC(NC(=O)[C@H](CCCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
• InChI: InChI=1S/C35H51N9O9/c1-20(46)36-15-9-8-10-23(41-34(50)53-35(2,3)4)31(48)40-24(16-21-11-13-22(51-7)14-12-21)32(49)42-26-25(17-45)52-33(28(26)47)44-19-39-27-29(43(5)6)37-18-38-30(27)44/h11-14,18-19,23-26,28,33,45,47H,8-10,15-17H2,1-7H3,(H,36,46)(H,40,48)(H,41,50)(H,42,49)/t23-,24?,25+,26?,28-,33+/m0/s1
• InChIKey: RRAZZFZGKGHUJD-ZOSXFTCPSA-N
• XLogP: 0.56
• TPSA: 231.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 118303851) is tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is COc1ccc(CC(NC(=O)[C@H](CCCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.

What is the InChIKey of tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is RRAZZFZGKGHUJD-ZOSXFTCPSA-N. The full InChI is InChI=1S/C35H51N9O9/c1-20(46)36-15-9-8-10-23(41-34(50)53-35(2,3)4)31(48)40-24(16-21-11-13-22(51-7)14-12-21)32(49)42-26-25(17-45)52-33(28(26)47)44-19-39-27-29(43(5)6)37-18-38-30(27)44/h11-14,18-19,23-26,28,33,45,47H,8-10,15-17H2,1-7H3,(H,36,46)(H,40,48)(H,41,50)(H,42,49)/t23-,24?,25+,26?,28-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 741.85 g/mol, XLogP of 0.56, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 118303851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).